N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline

C39H30N6O10 — CID 3089132

IUPACN-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline
SMILESCC(C)(c1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C39H30N6O10/c1-39(2,25-3-13-31(14-4-25)54-33-17-7-27(8-18-33)40-35-21-11-29(42(46)47)23-37(35)44(50)51)26-5-15-32(16-6-26)55-34-19-9-28(10-20-34)41-36-22-12-30(43(48)49)24-38(36)45(52)53/h3-24,40-41H,1-2H3
InChIKeyDDBNHCMEJSQYRJ-UHFFFAOYSA-N
MW742.70 g/mol
LogP10.72
Rot. Bonds14

About N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline

N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline (PubChem CID 3089132) has the molecular formula C39H30N6O10 and a molecular weight of 742.70 g/mol. Its IUPAC name is N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline
PubChem CID3089132
Molecular FormulaC39H30N6O10
Molecular Weight742.70 g/mol
Exact Mass742.20
IUPAC NameN-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline
SMILESCC(C)(c1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C39H30N6O10/c1-39(2,25-3-13-31(14-4-25)54-33-17-7-27(8-18-33)40-35-21-11-29(42(46)47)23-37(35)44(50)51)26-5-15-32(16-6-26)55-34-19-9-28(10-20-34)41-36-22-12-30(43(48)49)24-38(36)45(52)53/h3-24,40-41H,1-2H3
InChIKeyDDBNHCMEJSQYRJ-UHFFFAOYSA-N
XLogP10.72
TPSA215.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.70
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
4-N-(2,4-dinitrophenyl)-1-N-methylbenzene-1,4-diamine
CID 102249231
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
4-(2,4-dinitroanilino)benzaldehyde
CID 6917279
2,4-dinitro-N-(4-phenylmethoxyphenyl)aniline
CID 4947500
1-[4-(2,4-dinitroanilino)phenyl]ethanol
CID 141052609
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
2-(2,4-dinitroanilino)-4-methoxyphenol
CID 86702715
5-(2,4-dinitroanilino)-2-(4-methylanilino)benzenesulfonate
CID 4290014
4-(2,4-dinitrophenoxy)-N-phenylaniline
CID 9281115
N-(2,4-dinitrophenyl)-3,4,5-trimethoxyaniline
CID 9279315
4-[4-(2,4-dinitroanilino)-3-methoxyphenyl]-N-(2,4-dinitrophenyl)-2-methoxyaniline
CID 5486733

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline?
The IUPAC name of N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline (CID 3089132) is N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline?
The canonical SMILES for N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline is CC(C)(c1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1)c1ccc(Oc2ccc(Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline?
The InChIKey is DDBNHCMEJSQYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30N6O10/c1-39(2,25-3-13-31(14-4-25)54-33-17-7-27(8-18-33)40-35-21-11-29(42(46)47)23-37(35)44(50)51)26-5-15-32(16-6-26)55-34-19-9-28(10-20-34)41-36-22-12-30(43(48)49)24-38(36)45(52)53/h3-24,40-41H,1-2H3.
What are the key properties of N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline?
N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline has a molecular weight of 742.70 g/mol, XLogP of 10.72, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[4-[4-(2,4-dinitroanilino)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-2,4-dinitroaniline is sourced from PubChem (CID 3089132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).